Synthesis, characterization and DFT calculations of a Re(V)-thiazolidine-2,4-dione complex

<p>This article presents a combined experimental and computational study of a new oxorhenium(V) complex of thiazolidine-2,4-dione (HTDO). The complex has been synthesized by direct reaction of NH₄ReO₄ with thiazolidine-2,4-dione in the presence of Na₂S₂O₆ as a reducing agent. The complex [ReO(TDO)(H₂O)₃](S₂O₈) has been characterized by spectroscopy (FT-IR, NMR, UV-vis, mass), thermogravimetry, microanalysis, and HPL chromatography. The complex was geometrically optimized by DFT with B3LYP level of theory and satisfactory theoretical–experimental agreement was achieved for analysis of IR and NMR data of the complex. Additional information about binding between rhenium and oxo ligand in the complex has been obtained by NBO analysis. The antibacterial activity of the investigated complex has been tested and evaluated.